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CAS No. : | 201484-50-6 | MDL No. : | MFCD00672337 |
Formula : | C30H25NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PENQOTJCVODUQU-NDEPHWFRSA-N |
M.W : | 463.52 | Pubchem ID : | 2761488 |
Synonyms : |
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Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 134.15 |
TPSA : | 75.63 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.8 cm/s |
Log Po/w (iLOGP) : | 3.29 |
Log Po/w (XLOGP3) : | 6.1 |
Log Po/w (WLOGP) : | 5.81 |
Log Po/w (MLOGP) : | 4.41 |
Log Po/w (SILICOS-IT) : | 5.34 |
Consensus Log Po/w : | 4.99 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -6.47 |
Solubility : | 0.000157 mg/ml ; 0.000000339 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -7.47 |
Solubility : | 0.0000157 mg/ml ; 0.0000000339 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.47 |
Solubility : | 0.000000158 mg/ml ; 0.0000000003 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P273 | UN#: | N/A |
Hazard Statements: | H302-H412 | Packing Group: | N/A |
GHS Pictogram: |